2-(cyclopropylmethyl)-9-(3-hydroxy-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 457427
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)C)O)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C21H28N2O3/c1-15-2-5-17(12-18(15)24)20(26)22-10-8-21(9-11-22)7-6-19(25)23(14-21)13-16-3-4-16/h2,5,12,16,24H,3-4,6-11,13-14H2,1H3
• InChIKey: GLAIMZRAJPTZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(3-hydroxy-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(3-hydroxy-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(3-hydroxy-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.197866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1461277
• LogD (pH = 7.4): 2.1393945
• Log P: 2.146215
• 摩尔折射率: 101.056 cm^3
• 极化性: 38.49933 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.62
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3